Gibbs Fragmentation Result

Gibbs fragmentation result module.

class GibbsFragmentationResult(molecule: Mol, subgroups: dict, subgroups_atoms_indexes: dict, subgroups_info: DataFrame, calculate_r_q: bool, calculate_num_dict: bool = True)[source]

Bases: FragmentationResult

Gibbs fragmentation result class.

Parameters:

molecule (Chem.rdchem.Mol) – RDKit molecule object.
subgroups (dict) – Dictionary of subgroups.
subgroups_atoms_indexes (dict) – Dictionary of subgroups atoms indexes.
subgroups_info (pd.DataFrame) – DataFrame with subgroups information.
calculate_r_q (bool) – If True, calculate R and Q values for the molecule.
calculate_num_dict (bool, optional) – If True, calculate the subgroup numbers dictionary. Default is True.

molecule

Molecule to fragment.

Type:: Chem.rdchem.Mol

subgroups

Dictionary with the subgroups and the number of times they appear in the molecule.

Type:: dict

subgroups_atoms

Dictionary with the subgroups and the atoms indexes that belong to each subgroup.

Type:: dict

r

Gibss excess model R value estimation of the molecule.

Type:: float

q

Gibss excess model Q value estimation of the molecule.

Type:: float

subgroups_num

Dictionary with the subgroup numbers and the number of times they appear in the molecule.

Type:: dict